Information card for entry 7228775

Structure parameters

• Chemical name: EK-B-Suc 3-pyridyl-CONH-N=CH-(3-pyridyl), HOOC-(CH2)2-COOH
• Formula: C16 H18 N4 O6
• Calculated formula: C16 H18 N4 O6
• SMILES: O.n1cc(ccc1)C(=O)N/N=C/c1ccncc1.C(=O)(O)CCC(=O)O
• Title of publication: Exploring binding preferences in co-crystals of conformationally flexible multitopic ligands
• Authors of publication: Krueger, Erika L.; Sinha, Abhijeet S.; Desper, John; Aakeröy, Christer B.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.116 ± 0.0008 Å
• b: 13.084 ± 0.0016 Å
• c: 36.062 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3357.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No